2-(2,4-dinitroanilino)-N-(2-hydroxyethyl)-N-methylethanesulfonamide

C11H16N4O7S — CID 154104155

IUPAC2-(2,4-dinitroanilino)-N-(2-hydroxyethyl)-N-methylethanesulfonamide
SMILESCN(CCO)S(=O)(=O)CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O7S/c1-13(5-6-16)23(21,22)7-4-12-10-3-2-9(14(17)18)8-11(10)15(19)20/h2-3,8,12,16H,4-7H2,1H3
InChIKeyYQRNZWKVEBPRJG-UHFFFAOYSA-N
MW348.34 g/mol
LogP0.17
Rot. Bonds9

About 2-(2,4-dinitroanilino)-N-(2-hydroxyethyl)-N-methylethanesulfonamide

2-(2,4-dinitroanilino)-N-(2-hydroxyethyl)-N-methylethanesulfonamide (PubChem CID 154104155) has the molecular formula C11H16N4O7S and a molecular weight of 348.34 g/mol. Its IUPAC name is 2-(2,4-dinitroanilino)-N-(2-hydroxyethyl)-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-(2,4-dinitroanilino)-N-(2-hydroxyethyl)-N-methylethanesulfonamide
PubChem CID154104155
Molecular FormulaC11H16N4O7S
Molecular Weight348.34 g/mol
Exact Mass348.07
IUPAC Name2-(2,4-dinitroanilino)-N-(2-hydroxyethyl)-N-methylethanesulfonamide
SMILESCN(CCO)S(=O)(=O)CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O7S/c1-13(5-6-16)23(21,22)7-4-12-10-3-2-9(14(17)18)8-11(10)15(19)20/h2-3,8,12,16H,4-7H2,1H3
InChIKeyYQRNZWKVEBPRJG-UHFFFAOYSA-N
XLogP0.17
TPSA155.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 21209129
4-chloro-N-[2-(2,4-dinitroanilino)ethyl]-N-(2-hydroxyethyl)benzenesulfonamide
CID 4022644
3-(2,4-dinitroanilino)propane-1-sulfonamide
CID 61063868
N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline
CID 103952478
N-[3-(2,4-dinitroanilino)propyl]methanesulfonamide
CID 36729413
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
N-(2-methylsulfanylethyl)-2,4-dinitroaniline
CID 60632017
3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol
CID 66169292
2-(2,4-dinitroanilino)acetate
CID 4738135
2,4-dinitro-N-pent-4-ynylaniline
CID 103704472
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
N-(4-methylsulfanylbutyl)-2,4-dinitroaniline
CID 115637405

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitroanilino)-N-(2-hydroxyethyl)-N-methylethanesulfonamide?
The IUPAC name of 2-(2,4-dinitroanilino)-N-(2-hydroxyethyl)-N-methylethanesulfonamide (CID 154104155) is 2-(2,4-dinitroanilino)-N-(2-hydroxyethyl)-N-methylethanesulfonamide.
What is the SMILES notation for 2-(2,4-dinitroanilino)-N-(2-hydroxyethyl)-N-methylethanesulfonamide?
The canonical SMILES for 2-(2,4-dinitroanilino)-N-(2-hydroxyethyl)-N-methylethanesulfonamide is CN(CCO)S(=O)(=O)CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-(2,4-dinitroanilino)-N-(2-hydroxyethyl)-N-methylethanesulfonamide?
The InChIKey is YQRNZWKVEBPRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O7S/c1-13(5-6-16)23(21,22)7-4-12-10-3-2-9(14(17)18)8-11(10)15(19)20/h2-3,8,12,16H,4-7H2,1H3.
What are the key properties of 2-(2,4-dinitroanilino)-N-(2-hydroxyethyl)-N-methylethanesulfonamide?
2-(2,4-dinitroanilino)-N-(2-hydroxyethyl)-N-methylethanesulfonamide has a molecular weight of 348.34 g/mol, XLogP of 0.17, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitroanilino)-N-(2-hydroxyethyl)-N-methylethanesulfonamide is sourced from PubChem (CID 154104155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).